5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-fluoro-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidine-2,4-diamine

About 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-fluoro-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidine-2,4-diamine

5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-fluoro-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidine-2,4-diamine (PubChem CID 155240830) has the molecular formula C31H39BrFN10OP and a molecular weight of 697.60 g/mol. Its IUPAC name is 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-fluoro-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name	5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-fluoro-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidine-2,4-diamine
PubChem CID	155240830
Molecular Formula	C31H39BrFN10OP
Molecular Weight	697.60 g/mol
Exact Mass	696.22
IUPAC Name	5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-fluoro-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidine-2,4-diamine
SMILES	CCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n2)c(F)nc1N1CCC(N2CCN(C)CC2)CC1
InChI	InChI=1S/C31H39BrFN10OP/c1-5-20-18-25(28(33)39-30(20)43-12-8-21(9-13-43)42-16-14-41(2)15-17-42)38-31-36-19-22(32)29(40-31)37-24-7-6-23-26(35-11-10-34-23)27(24)45(3,4)44/h6-7,10-11,18-19,21H,5,8-9,12-17H2,1-4H3,(H2,36,37,38,40)
InChIKey	UEMOEERKAMYAFP-UHFFFAOYSA-N
XLogP	5.23
TPSA	115.30 Å²
H-Bond Donors	2
H-Bond Acceptors	11
Rotatable Bonds	8
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	697.60
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-fluoro-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidine-2,4-diamine?

The IUPAC name of 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-fluoro-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidine-2,4-diamine (CID 155240830) is 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-fluoro-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-fluoro-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidine-2,4-diamine?

The canonical SMILES for 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-fluoro-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidine-2,4-diamine is CCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n2)c(F)nc1N1CCC(N2CCN(C)CC2)CC1.

What is the InChIKey of 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-fluoro-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidine-2,4-diamine?

The InChIKey is UEMOEERKAMYAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39BrFN10OP/c1-5-20-18-25(28(33)39-30(20)43-12-8-21(9-13-43)42-16-14-41(2)15-17-42)38-31-36-19-22(32)29(40-31)37-24-7-6-23-26(35-11-10-34-23)27(24)45(3,4)44/h6-7,10-11,18-19,21H,5,8-9,12-17H2,1-4H3,(H2,36,37,38,40).

What are the key properties of 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-fluoro-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidine-2,4-diamine?

5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-fluoro-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidine-2,4-diamine has a molecular weight of 697.60 g/mol, XLogP of 5.23, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-fluoro-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 155240830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).